3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[(4-methylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C23H36N4O2 — CID 70746992

IUPAC3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[(4-methylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCCN1CCN(CCN2CC3(CCN(Cc4ccc(C)cc4)CC3)OC2=O)CC1
InChIInChI=1S/C23H36N4O2/c1-3-24-12-14-25(15-13-24)16-17-27-19-23(29-22(27)28)8-10-26(11-9-23)18-21-6-4-20(2)5-7-21/h4-7H,3,8-19H2,1-2H3
InChIKeyHEYLWNQIZCFGPC-UHFFFAOYSA-N
MW400.57 g/mol
LogP2.42
Rot. Bonds6

About 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[(4-methylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[(4-methylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 70746992) has the molecular formula C23H36N4O2 and a molecular weight of 400.57 g/mol. Its IUPAC name is 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[(4-methylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[(4-methylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID70746992
Molecular FormulaC23H36N4O2
Molecular Weight400.57 g/mol
Exact Mass400.28
IUPAC Name3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[(4-methylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCCN1CCN(CCN2CC3(CCN(Cc4ccc(C)cc4)CC3)OC2=O)CC1
InChIInChI=1S/C23H36N4O2/c1-3-24-12-14-25(15-13-24)16-17-27-19-23(29-22(27)28)8-10-26(11-9-23)18-21-6-4-20(2)5-7-21/h4-7H,3,8-19H2,1-2H3
InChIKeyHEYLWNQIZCFGPC-UHFFFAOYSA-N
XLogP2.42
TPSA39.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[(4-methylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[(4-methylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 70746992) is 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[(4-methylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[(4-methylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[(4-methylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is CCN1CCN(CCN2CC3(CCN(Cc4ccc(C)cc4)CC3)OC2=O)CC1.
What is the InChIKey of 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[(4-methylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is HEYLWNQIZCFGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O2/c1-3-24-12-14-25(15-13-24)16-17-27-19-23(29-22(27)28)8-10-26(11-9-23)18-21-6-4-20(2)5-7-21/h4-7H,3,8-19H2,1-2H3.
What are the key properties of 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[(4-methylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[(4-methylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 400.57 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[(4-methylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 70746992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).